Compilation error in CRAY XE6 with nwchem version 6.3

Just Got Here

5:17:50 AM PDT - Sat, Nov 1st 2014
I'm always getting error in make.log file------- "configure: error: could not compile simple C MPI program" I have followed the instructions exactly what is given in nwchem 6.3 mannual export NWCHEM_TOP=<mypath>/nwchem export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES=all export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export USE_SCALAPACK=y export USE_64TO32=y export LIBMPI=" " module load onesided setenv ARMCI_NETWORK=GEMINI setenv ONESIDED_USE_UDREG=1 cd $NWCHEM_TOP/src make nwchem_config make 64_to_32 make FC=ftn >& make.log

Just Got Here

It looks like you need the Cray wrappers for the C compiler

I see that you are defining FC, but not CC. Try

   export FC=ftn

   export CC=cc

   make FC=ftn CC=cc >& make.log

That will add all the machinery for including and linking the MPI libraries.

Ed

Forum Vet

12:41:02 PM PST - Sat, Nov 15th 2014
Jahir What Cray are you using? Is it ORNL's titan? Edo

Just Got Here

3:03:36 AM PST - Sat, Nov 22nd 2014
I have successfully installed nwchem. Thank You.